Vacancy trapping mechanism for hydrogen bubble formation in metal
We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of H segregation. Vacancy provides an isosurface of optimal charge density that induces collective H binding on its inte...
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| Veröffentlicht in: | Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2009-05, Vol.79 (17), Article 172103 |
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| container_issue | 17 |
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| container_title | Physical review. B, Condensed matter and materials physics |
| container_volume | 79 |
| creator | Liu, Yue-Lin Zhang, Ying Zhou, Hong-Bo Lu, Guang-Hong Liu, Feng Luo, G.-N. |
| description | We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of H segregation. Vacancy provides an isosurface of optimal charge density that induces collective H binding on its internal surface, a prerequisite for the formation of H{sub 2} molecule and nucleation of H bubble inside the vacancy. The critical H density on the vacancy surface before the H{sub 2} formation is found to be 10{sup 19}-10{sup 20} H atoms per m{sup 2}. We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys. |
| doi_str_mv | 10.1103/PhysRevB.79.172103 |
| format | Article |
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Vacancy provides an isosurface of optimal charge density that induces collective H binding on its internal surface, a prerequisite for the formation of H{sub 2} molecule and nucleation of H bubble inside the vacancy. The critical H density on the vacancy surface before the H{sub 2} formation is found to be 10{sup 19}-10{sup 20} H atoms per m{sup 2}. We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys.</description><identifier>ISSN: 1098-0121</identifier><identifier>EISSN: 1550-235X</identifier><identifier>DOI: 10.1103/PhysRevB.79.172103</identifier><language>eng</language><publisher>United States</publisher><subject>ALLOYS ; ATOMIC AND MOLECULAR PHYSICS ; ATOMS ; BUBBLES ; CHARGE DENSITY ; CRYSTALS ; DENSITY ; HYDROGEN ; HYDROGEN STORAGE ; INTERACTIONS ; KINETICS ; MOLECULES ; NUCLEATION ; SEGREGATION ; SIMULATION ; SURFACES ; TRAPPING ; TUNGSTEN ; VACANCIES</subject><ispartof>Physical review. 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We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys.</description><subject>ALLOYS</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>ATOMS</subject><subject>BUBBLES</subject><subject>CHARGE DENSITY</subject><subject>CRYSTALS</subject><subject>DENSITY</subject><subject>HYDROGEN</subject><subject>HYDROGEN STORAGE</subject><subject>INTERACTIONS</subject><subject>KINETICS</subject><subject>MOLECULES</subject><subject>NUCLEATION</subject><subject>SEGREGATION</subject><subject>SIMULATION</subject><subject>SURFACES</subject><subject>TRAPPING</subject><subject>TUNGSTEN</subject><subject>VACANCIES</subject><issn>1098-0121</issn><issn>1550-235X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNo1kFtLAzEQhYMoWC9_wKcFn7fOJNlu81iLNygoouJbmGSTdqWbLUkU9t-7pfp0hsPHcPgYu0KYIoK4edkM6dX93E5rNcWaj9URm2BVQclF9Xk83qDmJSDHU3aW0hcASiX5hC0-yFKwQ5Ej7XZtWBedsxsKbeoK38diMzSxX7tQmG9jtm7fdZTbPhRtGNFM2wt24mmb3OVfnrP3-7u35WO5en54Wi5WpRUKcsmN9d6gm81BGYGk5lIi8sZU6KxsBDlqiNB56UEB995iI7knJ7g0IGpxzq4Pf_uUW51sm8ehtg_B2aw5CpBKzEaKHygb-5Si83oX247ioBH0XpX-V6VrpQ-qxC-mS181</recordid><startdate>20090501</startdate><enddate>20090501</enddate><creator>Liu, Yue-Lin</creator><creator>Zhang, Ying</creator><creator>Zhou, Hong-Bo</creator><creator>Lu, Guang-Hong</creator><creator>Liu, Feng</creator><creator>Luo, G.-N.</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20090501</creationdate><title>Vacancy trapping mechanism for hydrogen bubble formation in metal</title><author>Liu, Yue-Lin ; Zhang, Ying ; Zhou, Hong-Bo ; Lu, Guang-Hong ; Liu, Feng ; Luo, G.-N.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c390t-2bcffb1e6809b31a9844112db51ec4d3aeadaa1ef4f0902ffc1d42fae324b0373</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>ALLOYS</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>ATOMS</topic><topic>BUBBLES</topic><topic>CHARGE DENSITY</topic><topic>CRYSTALS</topic><topic>DENSITY</topic><topic>HYDROGEN</topic><topic>HYDROGEN STORAGE</topic><topic>INTERACTIONS</topic><topic>KINETICS</topic><topic>MOLECULES</topic><topic>NUCLEATION</topic><topic>SEGREGATION</topic><topic>SIMULATION</topic><topic>SURFACES</topic><topic>TRAPPING</topic><topic>TUNGSTEN</topic><topic>VACANCIES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Yue-Lin</creatorcontrib><creatorcontrib>Zhang, Ying</creatorcontrib><creatorcontrib>Zhou, Hong-Bo</creatorcontrib><creatorcontrib>Lu, Guang-Hong</creatorcontrib><creatorcontrib>Liu, Feng</creatorcontrib><creatorcontrib>Luo, G.-N.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Physical review. B, Condensed matter and materials physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Yue-Lin</au><au>Zhang, Ying</au><au>Zhou, Hong-Bo</au><au>Lu, Guang-Hong</au><au>Liu, Feng</au><au>Luo, G.-N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Vacancy trapping mechanism for hydrogen bubble formation in metal</atitle><jtitle>Physical review. B, Condensed matter and materials physics</jtitle><date>2009-05-01</date><risdate>2009</risdate><volume>79</volume><issue>17</issue><artnum>172103</artnum><issn>1098-0121</issn><eissn>1550-235X</eissn><abstract>We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of H segregation. Vacancy provides an isosurface of optimal charge density that induces collective H binding on its internal surface, a prerequisite for the formation of H{sub 2} molecule and nucleation of H bubble inside the vacancy. The critical H density on the vacancy surface before the H{sub 2} formation is found to be 10{sup 19}-10{sup 20} H atoms per m{sup 2}. We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys.</abstract><cop>United States</cop><doi>10.1103/PhysRevB.79.172103</doi></addata></record> |
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| ispartof | Physical review. B, Condensed matter and materials physics, 2009-05, Vol.79 (17), Article 172103 |
| issn | 1098-0121 1550-235X |
| language | eng |
| recordid | cdi_osti_scitechconnect_21304936 |
| source | American Physical Society Journals |
| subjects | ALLOYS ATOMIC AND MOLECULAR PHYSICS ATOMS BUBBLES CHARGE DENSITY CRYSTALS DENSITY HYDROGEN HYDROGEN STORAGE INTERACTIONS KINETICS MOLECULES NUCLEATION SEGREGATION SIMULATION SURFACES TRAPPING TUNGSTEN VACANCIES |
| title | Vacancy trapping mechanism for hydrogen bubble formation in metal |
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